REMARK Name = BDB013616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.492 -0.680 1.220 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.330 -0.542 0.442 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.491 -1.644 0.238 0.00 0.00 -0.025 A ATOM 4 C LIG 1 -1.751 -1.736 -0.582 0.00 0.00 +0.110 C ATOM 5 C LIG 1 -2.324 -3.097 -0.117 0.00 0.00 +0.030 C ATOM 6 C LIG 1 -1.126 -3.946 0.328 0.00 0.00 +0.037 C ATOM 7 C LIG 1 -0.152 -2.896 0.760 0.00 0.00 -0.043 A ATOM 8 C LIG 1 0.996 -3.067 1.511 0.00 0.00 +0.004 A ATOM 9 C LIG 1 1.810 -1.955 1.744 0.00 0.00 +0.004 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 -2.763 -0.654 -0.411 0.00 0.00 -0.169 NA ATOM 11 S LIG 1 -2.653 0.608 -1.554 0.00 0.00 +0.062 S ATOM 12 O LIG 1 -2.050 1.766 -0.929 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 -2.104 0.063 -2.779 0.00 0.00 -0.153 OA ATOM 14 C LIG 1 -4.362 0.993 -1.886 0.00 0.00 +0.110 A ATOM 15 C LIG 1 -5.245 1.385 -0.867 0.00 0.00 -0.021 A ATOM 16 C LIG 1 -6.575 1.685 -1.219 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -7.012 1.590 -2.542 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -6.123 1.196 -3.534 0.00 0.00 +0.020 A ATOM 19 BR LIG 1 -6.713 1.066 -5.325 0.00 0.00 -0.050 Br ATOM 20 C LIG 1 -4.846 1.499 0.583 0.00 0.00 +0.041 C ATOM 21 C LIG 1 -4.451 0.184 1.273 0.00 0.00 +0.006 C ATOM 22 C LIG 1 -5.442 -0.957 1.036 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -4.801 0.898 -3.217 0.00 0.00 +0.044 A ATOM 24 C LIG 1 -3.003 -0.230 0.998 0.00 0.00 +0.113 C ENDBRANCH 4 10 BRANCH 1 25 ATOM 25 C LIG 1 2.449 0.489 1.488 0.00 0.00 +0.060 C BRANCH 25 36 ATOM 26 C LIG 1 5.278 0.091 2.531 0.00 0.00 +0.046 C ATOM 27 C LIG 1 4.993 0.252 1.064 0.00 0.00 -0.017 A ATOM 28 C LIG 1 6.051 0.224 0.125 0.00 0.00 +0.116 A ATOM 29 N LIG 1 7.402 0.066 0.322 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 8.003 0.107 -0.859 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 7.049 0.286 -1.789 0.00 0.00 -0.247 N ATOM 32 C LIG 1 7.425 0.366 -3.175 0.00 0.00 +0.175 C ATOM 33 C LIG 1 5.801 0.370 -1.233 0.00 0.00 +0.089 A ATOM 34 C LIG 1 4.522 0.549 -1.755 0.00 0.00 +0.030 A ATOM 35 C LIG 1 3.472 0.579 -0.833 0.00 0.00 +0.007 A ATOM 36 C LIG 1 3.673 0.437 0.558 0.00 0.00 -0.034 A ENDBRANCH 25 36 BRANCH 25 37 ATOM 37 C LIG 1 1.767 1.871 1.451 0.00 0.00 +0.133 C BRANCH 37 38 ATOM 38 C LIG 1 2.648 2.915 2.073 0.00 0.00 +0.306 C ATOM 39 O LIG 1 3.069 2.913 3.218 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 2.948 3.921 1.232 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 3.535 4.508 1.753 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 1 25 TORSDOF 6